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OTAVA-ZINC00946731

 MMsINC code: MMs02557296
Type: Ionized
Formula: C24H17N4O3-
SMILES:   O=C(N\N=C\c1ccccc1C(=O)[O-])c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc
1
InChI:   InChI=1/C24H18N4O3/c29-23(28-25-13-16-4-1-2-6-17(16)24(30)31)21-12-20(26-27-21)18-11-10-15-9-8-14-5-3-7-19(18)22(14)15/h1-7,10-13H,8-9H2,(H,26,27)(H,28,29)(H,30,31)/p-1/b25-13+

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Potential Energy
Epot(MMFF94)=99.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.425 g/mol  logS: -7.47582  SlogP: 2.45584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104124  Sterimol/B1: 2.22453  Sterimol/B2: 3.06497  Sterimol/B3: 3.73772
  Sterimol/B4: 6.84179  Sterimol/L: 21.5801 
 
 Surface and Volume Properties
  Accessible surface: 694.5  Positive charged surface: 363.729  Negative charged surface: 320.186  Volume: 380.5
  Hydrophobic surface: 479.631  Hydrophilic surface: 214.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02557295
OTAVA-ZINC00946731